3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H13BrFNO2 — CID 113256587

IUPAC3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNO2/c14-9-5-7(1-3-10(9)15)13(17)16-11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H,16,17)
InChIKeyNRHWYHUZHRDQFZ-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.64
Rot. Bonds2

About 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 113256587) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID113256587
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H13BrFNO2/c14-9-5-7(1-3-10(9)15)13(17)16-11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H,16,17)
InChIKeyNRHWYHUZHRDQFZ-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80611768
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113358348
2-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80602019
3-hydroxy-4-iodo-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113434890
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
3-bromo-4-fluoro-N-(2-methylcycloheptyl)benzamide
CID 114020017
4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-sulfamoylbenzamide
CID 80611769
3,5-diamino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80716270
2-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)benzamide
CID 80711997
3-[(2-fluorobenzoyl)amino]-4-methyl-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 126782233
4-fluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 112702474
3-hydroxy-4-nitro-N-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 99833611

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 113256587) is 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is O=C(NC1CC2CCC1O2)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is NRHWYHUZHRDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-9-5-7(1-3-10(9)15)13(17)16-11-6-8-2-4-12(11)18-8/h1,3,5,8,11-12H,2,4,6H2,(H,16,17).
What are the key properties of 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 314.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 113256587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).